(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium

C7H10O4 — CID 141167384

IUPAC(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium
SMILESCC(=O)C(C(C)=O)/C(C)=[O+]/[O-]
InChIInChI=1S/C7H10O4/c1-4(8)7(5(2)9)6(3)11-10/h7H,1-3H3
InChIKeyJJXFOWFOXASMFH-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.82
Rot. Bonds3

About (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium

(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium (PubChem CID 141167384) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium.

Molecular Properties

Compound Name(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium
PubChem CID141167384
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium
SMILESCC(=O)C(C(C)=O)/C(C)=[O+]/[O-]
InChIInChI=1S/C7H10O4/c1-4(8)7(5(2)9)6(3)11-10/h7H,1-3H3
InChIKeyJJXFOWFOXASMFH-UHFFFAOYSA-N
XLogP-0.82
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium?
The IUPAC name of (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium (CID 141167384) is (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium.
What is the SMILES notation for (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium?
The canonical SMILES for (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium is CC(=O)C(C(C)=O)/C(C)=[O+]/[O-].
What is the InChIKey of (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium?
The InChIKey is JJXFOWFOXASMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(8)7(5(2)9)6(3)11-10/h7H,1-3H3.
What are the key properties of (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium?
(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium has a molecular weight of 158.15 g/mol, XLogP of -0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium is sourced from PubChem (CID 141167384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).